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吐昔烯衍生物的盘状液晶分子,在有机电子材料领域被用作光导材料和载流子传输材料.使用电子转移的Marcus模型,在B3LYP/6-31+G“水平上研究了5个含三条烷氧链(n=1,3,5,8,10)的吐昔烯衍生物分子的电荷转移性质.计算表明,电荷转移矩阵元t是影响分子电荷转移的主要因素.5个分子中,随烷氧链长度(n)增大,空穴、电子传输重组能的变化范围分别为16.01～16.91 kJ/mo1和22.35～23.68kJ/mol.空穴传输矩阵元t_+减小超过1.5倍,空穴传输载流子迁移率μ+减小超过2倍.电子传输矩阵元t_-增大幅度不大,电子传输载流子迁移率μ_-增大2倍,表明烷氧链增长不利于空穴传输,有利于电子传输.
Spitaxylene derivatives of discotic liquid crystal molecules, in the field of organic electronic materials used as a photoconductive material and carrier transport material.Using electron transfer Marcus model at B3LYP / 6-31 + G ”level 5 (N = 1, 3, 5, 8, 10) of the molecules of the molecules of the charge transfer properties calculated.The results show that the charge transfer matrix element t is the main factor affecting the molecular charge transfer.5 In the molecule, the recombination energies of hole and electron transport ranged from 16.01 to 16.91 kJ / mol and from 22.35 to 23.68 kJ / mol, respectively, as the length of the alkane chain increased (n). The hole transport matrix element t_ + 1.5 times, hole transport carrier mobility μ decreased more than 2 times.Electron transfer matrix element t_- small increase, electron transport carrier mobility μ_- increased by 2 times, indicating the growth of the alkoxy chain Not conducive to hole transport, is conducive to electronic transmission.